1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide

C10H15F3N4O — CID 82789125

IUPAC1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCCCC(F)(F)F
InChIInChI=1S/C10H15F3N4O/c1-6-7(8(14)15)9(17(2)16-6)18-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H3,14,15)
InChIKeyAQVGJEXVWQIJNL-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.73
Rot. Bonds5

About 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide

1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide (PubChem CID 82789125) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
PubChem CID82789125
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCCCC(F)(F)F
InChIInChI=1S/C10H15F3N4O/c1-6-7(8(14)15)9(17(2)16-6)18-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H3,14,15)
InChIKeyAQVGJEXVWQIJNL-UHFFFAOYSA-N
XLogP1.73
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide (CID 82789125) is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1OCCCC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The InChIKey is AQVGJEXVWQIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c1-6-7(8(14)15)9(17(2)16-6)18-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H3,14,15).
What are the key properties of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide has a molecular weight of 264.25 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide is sourced from PubChem (CID 82789125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).